# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_ab100822_0m
_database_code_depnum_ccdc_archive 'CCDC 2234284'
loop_
_audit_author_name
_audit_author_address
'SUDIP BHATTACHARJEE'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H17 Ca N O6'
_chemical_formula_sum            'C13 H17 Ca N O6'
_chemical_formula_weight         323.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7506(13)
_cell_length_b                   10.564(2)
_cell_length_c                   10.746(2)
_cell_angle_alpha                77.010(7)
_cell_angle_beta                 82.594(6)
_cell_angle_gamma                81.892(6)
_cell_volume                     735.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    145.0
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8329.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5555
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      145.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1984
_reflns_number_total             2550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C11(H11), C2(H2), C1(H1)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.72813(9) 0.53751(6) 0.57984(6) 0.0167(2) Uani 1 1 d . . . . .
O4 O 0.0550(3) 0.6034(2) 0.5533(2) 0.0188(5) Uani 1 1 d . . . . .
O3 O 0.3780(3) 0.5953(2) 0.5713(2) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.6059(3) 0.3435(2) 0.7198(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.9248(3) 0.3310(2) 0.7487(2) 0.0284(6) Uani 1 1 d . . . . .
O5 O 0.7087(3) 0.7081(2) 0.3934(2) 0.0244(6) Uani 1 1 d . . . . .
H5A H 0.618426 0.694656 0.348288 0.037 Uiso 1 1 d R U . . .
H5B H 0.820926 0.703286 0.343768 0.037 Uiso 1 1 d R U . . .
O6 O 0.6846(3) 0.6313(2) 0.7674(2) 0.0248(6) Uani 1 1 d . . . . .
N1 N 0.7329(4) 0.6098(3) 0.9772(3) 0.0239(7) Uani 1 1 d . . . . .
C10 C 0.1988(5) 0.6440(3) 0.5925(3) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.0720(5) 0.8822(3) 0.5800(3) 0.0178(7) Uani 1 1 d . . . . .
C5 C 0.7705(5) 0.2782(3) 0.7494(3) 0.0207(8) Uani 1 1 d . . . . .
C7 C -0.1283(5) 0.9064(3) 0.5527(3) 0.0198(7) Uani 1 1 d . . . . .
H7 H -0.217346 0.842597 0.588698 0.024 Uiso 1 1 calc R U . . .
C6 C -0.1981(5) 1.0217(3) 0.4741(3) 0.0211(7) Uani 1 1 d . . . . .
H6 H -0.334754 1.036067 0.456455 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7066(5) 0.5644(4) 0.8763(3) 0.0232(8) Uani 1 1 d . . . . .
H11 H 0.704216 0.472704 0.888275 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1513(5) 0.7552(3) 0.6644(3) 0.0196(7) Uani 1 1 d . . . . .
H9A H 0.049943 0.730938 0.738213 0.023 Uiso 1 1 calc R U . . .
H9B H 0.274701 0.767895 0.698613 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8943(5) 0.0625(3) 0.8945(3) 0.0238(8) Uani 1 1 d . . . . .
C2 C 0.8001(5) 0.0472(3) 1.0189(3) 0.0273(8) Uani 1 1 d . . . . .
H2 H 0.662215 0.079415 1.032991 0.033 Uiso 1 1 calc R U . . .
C1 C 1.0945(6) 0.0149(3) 0.8773(3) 0.0280(8) Uani 1 1 d . . . . .
H1 H 1.161412 0.024626 0.792914 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7648(6) 0.5221(4) 1.1012(3) 0.0321(9) Uani 1 1 d . . . . .
H12A H 0.769599 0.431197 1.092968 0.048 Uiso 1 1 calc R U . . .
H12B H 0.653995 0.541440 1.165171 0.048 Uiso 1 1 calc R U . . .
H12C H 0.892107 0.535051 1.128634 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7419(6) 0.7481(4) 0.9696(4) 0.0327(9) Uani 1 1 d . . . . .
H13A H 0.719391 0.797094 0.882643 0.049 Uiso 1 1 calc R U . . .
H13B H 0.874561 0.760556 0.989476 0.049 Uiso 1 1 calc R U . . .
H13C H 0.637871 0.779821 1.031368 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7783(6) 0.1302(3) 0.7819(3) 0.0292(9) Uani 1 1 d . . . . .
H4A H 0.638911 0.106982 0.800565 0.035 Uiso 1 1 calc R U . . .
H4B H 0.839930 0.096036 0.705448 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.9003(14) 2_766 ?
Ca1 Ca1 3.9651(13) 2_666 ?
Ca1 O4 2.492(2) 2_666 ?
Ca1 O4 2.370(2) 1_655 ?
Ca1 O3 2.364(2) . ?
Ca1 O3 2.594(2) 2_666 ?
Ca1 O2 2.432(2) . ?
Ca1 O1 2.800(3) . ?
Ca1 O5 2.378(2) . ?
Ca1 H5A 2.7870 . ?
Ca1 O6 2.407(2) . ?
Ca1 C10 2.906(3) 2_666 ?
O4 C10 1.268(4) . ?
O3 C10 1.259(4) . ?
O2 C5 1.260(4) . ?
O1 C5 1.247(4) . ?
O5 H5A 0.8710 . ?
O5 H5B 0.8707 . ?
O6 C11 1.239(4) . ?
N1 C11 1.321(4) . ?
N1 C12 1.464(4) . ?
N1 C13 1.454(5) . ?
C10 C9 1.522(4) . ?
C8 C7 1.397(4) . ?
C8 C6 1.394(5) 2_576 ?
C8 C9 1.512(4) . ?
C5 C4 1.519(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 C2 1.390(5) . ?
C3 C1 1.378(5) . ?
C3 C4 1.512(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.388(5) 2_757 ?
C1 H1 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca1 Ca1 118.24(3) 2_766 2_666 ?
Ca1 Ca1 H5A 59.8 2_666 . ?
Ca1 Ca1 H5A 90.2 2_766 . ?
O4 Ca1 Ca1 37.74(5) 1_655 2_766 ?
O4 Ca1 Ca1 35.60(5) 2_666 2_766 ?
O4 Ca1 Ca1 86.05(5) 2_666 2_666 ?
O4 Ca1 Ca1 148.35(6) 1_655 2_666 ?
O4 Ca1 O4 73.34(8) 1_655 2_666 ?
O4 Ca1 O3 51.27(7) 2_666 2_666 ?
O4 Ca1 O3 121.38(7) 1_655 2_666 ?
O4 Ca1 O2 128.29(8) 1_655 . ?
O4 Ca1 O1 79.27(7) 1_655 . ?
O4 Ca1 O1 72.84(7) 2_666 . ?
O4 Ca1 O5 78.83(8) 1_655 . ?
O4 Ca1 H5A 86.1 2_666 . ?
O4 Ca1 H5A 94.3 1_655 . ?
O4 Ca1 O6 84.14(8) 1_655 . ?
O4 Ca1 C10 98.17(8) 1_655 2_666 ?
O4 Ca1 C10 25.74(7) 2_666 2_666 ?
O3 Ca1 Ca1 34.95(5) 2_666 2_666 ?
O3 Ca1 Ca1 85.22(5) 2_666 2_766 ?
O3 Ca1 Ca1 38.94(5) . 2_666 ?
O3 Ca1 Ca1 152.25(6) . 2_766 ?
O3 Ca1 O4 148.90(9) . 1_655 ?
O3 Ca1 O4 124.81(7) . 2_666 ?
O3 Ca1 O3 73.89(8) . 2_666 ?
O3 Ca1 O2 80.25(8) . . ?
O3 Ca1 O1 98.74(7) 2_666 . ?
O3 Ca1 O1 127.93(8) . . ?
O3 Ca1 O5 76.83(8) . . ?
O3 Ca1 H5A 67.3 2_666 . ?
O3 Ca1 H5A 65.2 . . ?
O3 Ca1 O6 85.93(8) . . ?
O3 Ca1 C10 25.67(7) 2_666 2_666 ?
O3 Ca1 C10 99.56(8) . 2_666 ?
O2 Ca1 Ca1 73.90(6) . 2_666 ?
O2 Ca1 Ca1 111.90(6) . 2_766 ?
O2 Ca1 O4 89.68(8) . 2_666 ?
O2 Ca1 O3 74.35(8) . 2_666 ?
O2 Ca1 O1 49.02(7) . . ?
O2 Ca1 H5A 133.7 . . ?
O2 Ca1 C10 79.27(8) . 2_666 ?
O1 Ca1 Ca1 72.45(5) . 2_766 ?
O1 Ca1 Ca1 117.77(6) . 2_666 ?
O1 Ca1 H5A 159.0 . . ?
O1 Ca1 C10 83.73(8) . 2_666 ?
O5 Ca1 Ca1 76.94(6) . 2_666 ?
O5 Ca1 Ca1 82.45(6) . 2_766 ?
O5 Ca1 O4 88.77(8) . 2_666 ?
O5 Ca1 O3 82.08(8) . 2_666 ?
O5 Ca1 O2 150.83(8) . . ?
O5 Ca1 O1 154.68(8) . . ?
O5 Ca1 H5A 17.2 . . ?
O5 Ca1 O6 109.33(8) . . ?
O5 Ca1 C10 86.94(8) . 2_666 ?
O6 Ca1 Ca1 123.11(6) . 2_666 ?
O6 Ca1 Ca1 118.63(6) . 2_766 ?
O6 Ca1 O4 147.89(8) . 2_666 ?
O6 Ca1 O3 154.13(8) . 2_666 ?
O6 Ca1 O2 86.60(8) . . ?
O6 Ca1 O1 80.82(8) . . ?
O6 Ca1 H5A 118.7 . . ?
O6 Ca1 C10 163.67(8) . 2_666 ?
C10 Ca1 Ca1 60.72(6) 2_666 2_766 ?
C10 Ca1 Ca1 60.62(6) 2_666 2_666 ?
C10 Ca1 H5A 77.3 2_666 . ?
Ca1 O4 Ca1 106.67(8) 1_455 2_666 ?
C10 O4 Ca1 95.70(19) . 2_666 ?
C10 O4 Ca1 152.7(2) . 1_455 ?
Ca1 O3 Ca1 106.10(8) . 2_666 ?
C10 O3 Ca1 162.6(2) . . ?
C10 O3 Ca1 91.15(18) . 2_666 ?
C5 O2 Ca1 100.1(2) . . ?
C5 O1 Ca1 83.24(19) . . ?
Ca1 O5 H5A 109.0 . . ?
Ca1 O5 H5B 109.5 . . ?
H5A O5 H5B 104.5 . . ?
C11 O6 Ca1 122.4(2) . . ?
C11 N1 C12 121.5(3) . . ?
C11 N1 C13 122.0(3) . . ?
C13 N1 C12 116.5(3) . . ?
O4 C10 Ca1 58.56(16) . 2_666 ?
O4 C10 C9 118.6(3) . . ?
O3 C10 Ca1 63.18(17) . 2_666 ?
O3 C10 O4 121.2(3) . . ?
O3 C10 C9 120.2(3) . . ?
C9 C10 Ca1 171.0(2) . 2_666 ?
C7 C8 C9 121.3(3) . . ?
C6 C8 C7 118.0(3) 2_576 . ?
C6 C8 C9 120.7(3) 2_576 . ?
O2 C5 C4 117.5(3) . . ?
O1 C5 O2 122.3(3) . . ?
O1 C5 C4 120.2(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C6 H6 119.4 2_576 . ?
C7 C6 C8 121.2(3) . 2_576 ?
C7 C6 H6 119.4 . . ?
O6 C11 N1 125.5(3) . . ?
O6 C11 H11 117.3 . . ?
N1 C11 H11 117.3 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(2) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C2 C3 C4 120.3(3) . . ?
C1 C3 C2 118.3(3) . . ?
C1 C3 C4 121.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) 2_757 . ?
C1 C2 H2 119.7 2_757 . ?
C3 C1 C2 121.1(3) . 2_757 ?
C3 C1 H1 119.4 . . ?
C2 C1 H1 119.4 2_757 . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 C5 114.8(3) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O4 C10 Ca1 145.3(5) 1_455 . . 2_666 ?
Ca1 O4 C10 O3 -8.8(3) 2_666 . . . ?
Ca1 O4 C10 O3 136.5(4) 1_455 . . . ?
Ca1 O4 C10 C9 170.1(2) 2_666 . . . ?
Ca1 O4 C10 C9 -44.5(6) 1_455 . . . ?
Ca1 O3 C10 Ca1 -173.6(7) . . . 2_666 ?
Ca1 O3 C10 O4 -165.1(5) . . . . ?
Ca1 O3 C10 O4 8.4(3) 2_666 . . . ?
Ca1 O3 C10 C9 15.9(8) . . . . ?
Ca1 O3 C10 C9 -170.5(2) 2_666 . . . ?
Ca1 O2 C5 O1 26.1(3) . . . . ?
Ca1 O2 C5 C4 -151.6(2) . . . . ?
Ca1 O1 C5 O2 -22.2(3) . . . . ?
Ca1 O1 C5 C4 155.4(3) . . . . ?
Ca1 O6 C11 N1 162.8(3) . . . . ?
O4 C10 C9 C8 -66.2(4) . . . . ?
O3 C10 C9 C8 112.7(3) . . . . ?
O2 C5 C4 C3 -139.0(3) . . . . ?
O1 C5 C4 C3 43.3(5) . . . . ?
C8 C7 C6 C8 -0.3(6) . . . 2_576 ?
C7 C8 C9 C10 79.7(4) . . . . ?
C6 C8 C7 C6 0.3(5) 2_576 . . . ?
C6 C8 C9 C10 -99.7(3) 2_576 . . . ?
C9 C8 C7 C6 -179.1(3) . . . . ?
C2 C3 C1 C2 0.1(6) . . . 2_757 ?
C2 C3 C4 C5 85.7(4) . . . . ?
C1 C3 C2 C1 -0.1(6) . . . 2_757 ?
C1 C3 C4 C5 -94.2(4) . . . . ?
C12 N1 C11 O6 -177.8(3) . . . . ?
C13 N1 C11 O6 -0.9(5) . . . . ?
C4 C3 C2 C1 180.0(3) . . . 2_757 ?
C4 C3 C1 C2 180.0(3) . . . 2_757 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ab050722_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234285'
loop_
_audit_author_name
_audit_author_address
'SUDIP BHATTACHARJEE'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15.005 H13.13 Ca N0.984 O5'
_chemical_formula_sum            'C15.01 H13.13 Ca N0.99 O5'
_chemical_formula_weight         327.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6525(13)
_cell_length_b                   14.409(3)
_cell_length_c                   14.878(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1426.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    144.95
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.6815.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      144.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2256
_reflns_number_total             2492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13B) = Uanis(C13A)
3. Others
 Sof(C13A)=Sof(H13A)=FVAR(1)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(2)
 Sof(C14B)=Sof(H14d)=Sof(H14e)=Sof(H14f)=FVAR(3)
 Sof(C13B)=Sof(H13B)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C4(H4), C7(H7), C6(H6), C5(H5), C13A(H13A), C13B(H13B)
4.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C15(H15d,H15e,H15f), C14A(H14a,H14b,H14c), C14B(H14d,
 H14e,H14f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.36124(10) 0.69587(4) 0.54234(4) 0.01422(17) Uani 1 1 d . . . . .
O2 O 0.7824(3) 0.29494(15) 0.07854(15) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.4943(3) 0.34517(15) 0.02218(15) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.4906(4) 0.60672(17) 0.42504(16) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.7086(4) 0.70271(18) 0.35810(16) 0.0263(6) Uani 1 1 d . . . . .
O5 O 0.3636(5) 0.5812(2) 0.6479(2) 0.0414(8) Uani 1 1 d . . . . .
C8 C 0.6257(6) 0.5922(2) 0.1911(2) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.6354(5) 0.4278(2) 0.1462(2) 0.0154(7) Uani 1 1 d . . . . .
C3 C 0.6274(6) 0.5236(2) 0.1224(2) 0.0183(7) Uani 1 1 d . . . . .
C1 C 0.6380(5) 0.3517(2) 0.0775(2) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.6172(5) 0.5633(2) 0.2828(2) 0.0196(7) Uani 1 1 d . . . . .
C11 C 0.6361(6) 0.4027(2) 0.2344(2) 0.0250(8) Uani 1 1 d . . . . .
H11 H 0.648021 0.339094 0.250280 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6193(7) 0.4706(2) 0.3023(2) 0.0272(9) Uani 1 1 d . . . . .
H10 H 0.609130 0.451374 0.363196 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6038(5) 0.6299(2) 0.3611(2) 0.0222(8) Uani 1 1 d . . . . .
C4 C 0.6262(7) 0.5524(2) 0.0314(3) 0.0359(10) Uani 1 1 d . . . . .
H4 H 0.626341 0.506947 -0.014823 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6283(6) 0.6873(2) 0.1650(2) 0.0271(8) Uani 1 1 d . . . . .
H7 H 0.631138 0.734069 0.209937 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3703(8) 0.3577(3) 0.7531(4) 0.0459(12) Uani 1 1 d . . . . .
H15A H 0.490349 0.339836 0.787218 0.069 Uiso 0.35(12) 1 calc R U . A -2
H15B H 0.372108 0.326976 0.694377 0.069 Uiso 0.49(9) 1 calc R U . A -2
H15C H 0.249808 0.338770 0.786295 0.069 Uiso 0.58(11) 1 calc R U . A -2
H15D H 0.365817 0.381187 0.814922 0.069 Uiso 0.46(9) 1 calc R U . B -1
H15E H 0.491626 0.320011 0.744959 0.069 Uiso 0.65(10) 1 calc R U . B -1
H15F H 0.251183 0.319500 0.741620 0.069 Uiso 0.56(11) 1 calc R U . B -1
C6 C 0.6267(9) 0.7121(3) 0.0772(3) 0.0494(12) Uani 1 1 d . . . . .
H6 H 0.626864 0.775958 0.061413 0.059 Uiso 1 1 calc R U . . .
N1B N 0.369(2) 0.4543(17) 0.741(3) 0.020(7) Uani 0.32(6) 1 d . . . C -2
C5 C 0.6248(10) 0.6442(3) 0.0088(3) 0.0608(15) Uani 1 1 d . . . . .
H5 H 0.622570 0.662299 -0.052554 0.073 Uiso 1 1 calc R U . . .
C13A C 0.3644(15) 0.4895(9) 0.6550(8) 0.028(2) Uani 0.440(15) 1 d . . P C -1
H13A H 0.347694 0.467462 0.595313 0.034 Uiso 0.440(15) 1 calc R U P C -1
C14A C 0.3774(12) 0.4027(6) 0.5949(5) 0.038(3) Uani 0.557(12) 1 d . . P C -1
H14A H 0.478611 0.353843 0.587562 0.056 Uiso 0.557(12) 1 calc R U P C -1
H14B H 0.411049 0.455337 0.556018 0.056 Uiso 0.557(12) 1 calc R U P C -1
H14C H 0.244910 0.378391 0.578330 0.056 Uiso 0.557(12) 1 calc R U P C -1
C14B C 0.3790(15) 0.5091(8) 0.8145(7) 0.052(4) Uani 0.465(13) 1 d . . P C -2
H14D H 0.258093 0.500476 0.851113 0.077 Uiso 0.465(13) 1 calc R U P C -2
H14E H 0.388606 0.574198 0.795739 0.077 Uiso 0.465(13) 1 calc R U P C -2
H14F H 0.498025 0.492558 0.849816 0.077 Uiso 0.465(13) 1 calc R U P C -2
C13B C 0.3647(12) 0.5201(6) 0.7071(6) 0.028(2) Uani 0.543(14) 1 d . . P C -2
H13B H 0.356190 0.559201 0.758332 0.034 Uiso 0.543(14) 1 calc R U P C -2
N1A N 0.3739(10) 0.4342(8) 0.692(2) 0.040(6) Uani 0.66(6) 1 d . . . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.8839(9) 4_566 ?
Ca1 Ca1 3.8839(9) 4_466 ?
Ca1 O2 2.487(2) 3_655 ?
Ca1 O2 2.435(2) 2_665 ?
Ca1 O1 2.456(2) 2_565 ?
Ca1 O1 2.544(2) 3_655 ?
Ca1 O4 2.332(2) . ?
Ca1 O3 2.315(2) 4_466 ?
Ca1 O5 2.280(3) . ?
Ca1 C1 2.867(3) 3_655 ?
O2 C1 1.262(4) . ?
O1 C1 1.265(4) . ?
O4 C12 1.258(4) . ?
O3 C12 1.260(4) . ?
O5 C13A 1.325(13) . ?
O5 C13B 1.246(9) . ?
C8 C3 1.423(4) . ?
C8 C9 1.428(5) . ?
C8 C7 1.423(5) . ?
C2 C3 1.426(4) . ?
C2 C1 1.499(4) . ?
C2 C11 1.361(5) . ?
C3 C4 1.415(5) . ?
C9 C10 1.366(5) . ?
C9 C12 1.513(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.411(5) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.365(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.355(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C15 N1B 1.40(2) . ?
C15 N1A 1.434(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.411(6) . ?
N1B C14B 1.35(5) . ?
N1B C13B 1.074(13) . ?
C5 H5 0.9500 . ?
C13A H13A 0.9500 . ?
C13A N1A 0.967(15) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14A N1A 1.51(4) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13B H13B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca1 Ca1 117.83(3) 4_566 4_466 ?
O2 Ca1 Ca1 37.43(5) 3_655 4_466 ?
O2 Ca1 Ca1 38.37(5) 2_665 4_566 ?
O2 Ca1 Ca1 152.11(6) 2_665 4_466 ?
O2 Ca1 Ca1 82.18(6) 3_655 4_566 ?
O2 Ca1 O2 120.19(7) 2_665 3_655 ?
O2 Ca1 O1 70.71(7) 2_665 3_655 ?
O2 Ca1 O1 52.19(7) 3_655 3_655 ?
O2 Ca1 O1 167.87(8) 2_665 2_565 ?
O2 Ca1 C1 95.34(9) 2_665 3_655 ?
O2 Ca1 C1 26.04(9) 3_655 3_655 ?
O1 Ca1 Ca1 82.04(6) 3_655 4_466 ?
O1 Ca1 Ca1 39.87(5) 2_565 4_466 ?
O1 Ca1 Ca1 151.85(6) 2_565 4_566 ?
O1 Ca1 Ca1 38.23(5) 3_655 4_566 ?
O1 Ca1 O2 71.34(7) 2_565 3_655 ?
O1 Ca1 O1 121.41(7) 2_565 3_655 ?
O1 Ca1 C1 26.16(8) 3_655 3_655 ?
O1 Ca1 C1 96.57(9) 2_565 3_655 ?
O4 Ca1 Ca1 70.26(7) . 4_566 ?
O4 Ca1 Ca1 107.14(7) . 4_466 ?
O4 Ca1 O2 80.56(9) . 2_665 ?
O4 Ca1 O2 85.23(9) . 3_655 ?
O4 Ca1 O1 97.55(9) . 2_565 ?
O4 Ca1 O1 92.52(8) . 3_655 ?
O4 Ca1 C1 88.03(9) . 3_655 ?
O3 Ca1 Ca1 65.06(6) 4_466 4_466 ?
O3 Ca1 Ca1 109.25(7) 4_466 4_566 ?
O3 Ca1 O2 86.09(8) 4_466 3_655 ?
O3 Ca1 O2 104.55(9) 4_466 2_665 ?
O3 Ca1 O1 82.73(9) 4_466 3_655 ?
O3 Ca1 O1 78.91(8) 4_466 2_565 ?
O3 Ca1 O4 171.29(9) 4_466 . ?
O3 Ca1 C1 84.50(9) 4_466 3_655 ?
O5 Ca1 Ca1 121.36(8) . 4_466 ?
O5 Ca1 Ca1 120.59(8) . 4_566 ?
O5 Ca1 O2 156.46(10) . 3_655 ?
O5 Ca1 O2 83.14(9) . 2_665 ?
O5 Ca1 O1 150.49(10) . 3_655 ?
O5 Ca1 O1 85.18(10) . 2_565 ?
O5 Ca1 O4 96.52(10) . . ?
O5 Ca1 O3 91.14(11) . 4_466 ?
O5 Ca1 C1 174.88(11) . 3_655 ?
C1 Ca1 Ca1 59.02(8) 3_655 4_466 ?
C1 Ca1 Ca1 58.82(8) 3_655 4_566 ?
Ca1 O2 Ca1 104.20(8) 2_664 3_645 ?
C1 O2 Ca1 134.7(2) . 2_664 ?
C1 O2 Ca1 94.05(19) . 3_645 ?
Ca1 O1 Ca1 101.90(8) 2_564 3_645 ?
C1 O1 Ca1 131.8(2) . 2_564 ?
C1 O1 Ca1 91.32(18) . 3_645 ?
C12 O4 Ca1 129.8(2) . . ?
C12 O3 Ca1 138.2(2) . 4_566 ?
C13A O5 Ca1 141.1(6) . . ?
C13B O5 Ca1 178.5(5) . . ?
C3 C8 C9 119.0(3) . . ?
C3 C8 C7 118.2(3) . . ?
C7 C8 C9 122.8(3) . . ?
C3 C2 C1 122.6(3) . . ?
C11 C2 C3 119.8(3) . . ?
C11 C2 C1 117.6(3) . . ?
C8 C3 C2 119.6(3) . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 C2 121.5(3) . . ?
O2 C1 Ca1 59.91(16) . 3_645 ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 Ca1 62.51(16) . 3_645 ?
O1 C1 C2 119.3(3) . . ?
C2 C1 Ca1 175.4(2) . 3_645 ?
C8 C9 C12 123.6(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C12 117.2(3) . . ?
C2 C11 H11 119.8 . . ?
C2 C11 C10 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
O4 C12 O3 125.4(3) . . ?
O4 C12 C9 116.7(3) . . ?
O3 C12 C9 117.9(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N1B C15 H15A 109.5 . . ?
N1B C15 H15B 109.5 . . ?
N1B C15 H15C 109.5 . . ?
N1A C15 H15D 109.5 . . ?
N1A C15 H15E 109.5 . . ?
N1A C15 H15F 109.5 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C14B N1B C15 118(2) . . ?
C13B N1B C15 159(4) . . ?
C13B N1B C14B 82(2) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O5 C13A H13A 105.0 . . ?
N1A C13A O5 150(2) . . ?
N1A C13A H13A 105.0 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1A C14A H14A 109.5 . . ?
N1A C14A H14B 109.5 . . ?
N1A C14A H14C 109.5 . . ?
N1B C14B H14D 109.5 . . ?
N1B C14B H14E 109.5 . . ?
N1B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O5 C13B H13B 98.5 . . ?
N1B C13B O5 163(3) . . ?
N1B C13B H13B 98.5 . . ?
C15 N1A C14A 112.2(14) . . ?
C13A N1A C15 173(3) . . ?
C13A N1A C14A 73(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O2 C1 Ca1 114.6(2) 2_664 . . 3_645 ?
Ca1 O2 C1 O1 111.5(3) 2_664 . . . ?
Ca1 O2 C1 O1 -3.1(3) 3_645 . . . ?
Ca1 O2 C1 C2 175.1(3) 3_645 . . . ?
Ca1 O2 C1 C2 -70.3(4) 2_664 . . . ?
Ca1 O1 C1 Ca1 107.3(2) 2_564 . . 3_645 ?
Ca1 O1 C1 O2 3.0(3) 3_645 . . . ?
Ca1 O1 C1 O2 110.3(3) 2_564 . . . ?
Ca1 O1 C1 C2 -175.2(3) 3_645 . . . ?
Ca1 O1 C1 C2 -67.9(4) 2_564 . . . ?
Ca1 O4 C12 O3 17.1(5) . . . . ?
Ca1 O4 C12 C9 -164.3(2) . . . . ?
Ca1 O3 C12 O4 26.9(6) 4_566 . . . ?
Ca1 O3 C12 C9 -151.7(2) 4_566 . . . ?
Ca1 O5 C13A N1A 173.3(18) . . . . ?
O5 C13A N1A C14A -172(2) . . . . ?
C8 C3 C4 C5 0.4(7) . . . . ?
C8 C9 C10 C11 2.1(7) . . . . ?
C8 C9 C12 O4 140.6(4) . . . . ?
C8 C9 C12 O3 -40.7(5) . . . . ?
C8 C7 C6 C5 -0.7(8) . . . . ?
C2 C3 C4 C5 -178.0(5) . . . . ?
C2 C11 C10 C9 -5.1(7) . . . . ?
C3 C8 C9 C10 2.7(6) . . . . ?
C3 C8 C9 C12 -176.7(3) . . . . ?
C3 C8 C7 C6 1.8(6) . . . . ?
C3 C2 C1 O2 123.0(4) . . . . ?
C3 C2 C1 O1 -58.8(5) . . . . ?
C3 C2 C11 C10 3.1(6) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C1 C2 C3 C8 -179.9(4) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C1 C2 C11 C10 -175.5(4) . . . . ?
C9 C8 C3 C2 -4.5(5) . . . . ?
C9 C8 C3 C4 177.0(4) . . . . ?
C9 C8 C7 C6 -176.8(4) . . . . ?
C11 C2 C3 C8 1.7(6) . . . . ?
C11 C2 C3 C4 -179.9(4) . . . . ?
C11 C2 C1 O2 -58.5(5) . . . . ?
C11 C2 C1 O1 119.7(4) . . . . ?
C10 C9 C12 O4 -38.8(5) . . . . ?
C10 C9 C12 O3 139.9(4) . . . . ?
C12 C9 C10 C11 -178.5(4) . . . . ?
C7 C8 C3 C2 176.8(4) . . . . ?
C7 C8 C3 C4 -1.6(6) . . . . ?
C7 C8 C9 C10 -178.7(4) . . . . ?
C7 C8 C9 C12 1.9(6) . . . . ?
C7 C6 C5 C4 -0.5(9) . . . . ?
C15 N1B C13B O5 -6(7) . . . . ?
C14B N1B C13B O5 174(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ab011122_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2284522'
loop_
_audit_author_name
_audit_author_address
'Tonmoy Chakraborty'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Ca2 O14'
_chemical_formula_sum            'C24 H24 Ca2 O14'
_chemical_formula_weight         616.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.527(18)
_cell_length_b                   7.215(18)
_cell_length_c                   13.83(5)
_cell_angle_alpha                74.90(13)
_cell_angle_beta                 76.50(8)
_cell_angle_gamma                89.9(2)
_cell_volume                     610(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    145.26
_cell_measurement_theta_max      29.767
_cell_measurement_theta_min      2.940
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.7354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.2056
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8117
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.465
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      145.26
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                3644
_reflns_number_total             6080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Flack x determined using 862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.8887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.624(4)
 0.376(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14a,H14b} of O14, {H9a,H9b} of O9
 At 1.5 times of:
  {H16a,H16b} of O16, {H15a,H15b} of O15, {H10a,H10b} of O10, {H11a,H11b} of O11
3. Restrained distances
 Ca1-H16a \\sim Ca1-H16b
 with sigma of 0.02
 Ca2-H10a \\sim Ca2-H10b
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C13)
Uanis(C10) = Uanis(C8)
Uanis(C16) = Uanis(C21)
Uanis(C17) = Uanis(C24)
Uanis(C12) = Uanis(C7)
Uanis(O15) = Uanis(O16)
Uanis(O10) = Uanis(O11)
Uanis(C16) = Uanis(C23)
Uanis(C8) = Uanis(C4)
5.a Free rotating group:
 O10(H10a,H10b,O16,H16a,H16b)
5.b Rotating group:
 O11(H11a,H11b), O15(H15a,H15b)
5.c Secondary CH2 refined with riding coordinates:
 O14(H14a,H14b), O9(H9a,H9b)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C3(H3), C21(H21), C23(H23), C6(H6), C20(H20), C7(H7),
 C10(H10), C11(H11), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca2 Ca 0.5401(5) 0.5382(3) 0.55863(17) 0.0143(5) Uani 1 1 d D . . . .
Ca1 Ca 0.0987(5) 0.5976(3) 0.44006(17) 0.0149(5) Uani 1 1 d D . . . .
O6 O 1.1783(16) 0.4578(16) 0.6180(8) 0.018(2) Uani 1 1 d . . . . .
O12 O 0.7933(16) 0.5760(16) 0.3821(9) 0.019(2) Uani 1 1 d . . . . .
O1 O 1.1664(16) 0.9185(17) -0.3296(9) 0.018(2) Uani 1 1 d . . . . .
O7 O 0.8407(18) 0.0890(17) 1.3291(9) 0.021(3) Uani 1 1 d . . . . .
O13 O 0.4565(17) 0.5276(15) 0.3964(8) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.8541(16) 0.4233(15) 0.6028(8) 0.016(2) Uani 1 1 d . . . . .
O11 O 0.472(2) 0.6604(11) 0.7077(6) 0.0240(13) Uani 1 1 d . . . . .
H11A H 0.558053 0.762210 0.696940 0.036 Uiso 1 1 d R U . . .
H11B H 0.344634 0.706305 0.717202 0.036 Uiso 1 1 d R U . . .
O8 O 0.5088(16) 0.0831(16) 1.3101(8) 0.016(2) Uani 1 1 d . . . . .
O14 O 0.3331(16) 0.8218(15) 0.4924(8) 0.018(2) Uani 1 1 d . . . . .
H14A H 0.418005 0.921920 0.433284 0.021 Uiso 1 1 calc R U . . .
H14B H 0.255653 0.879151 0.546997 0.021 Uiso 1 1 calc R U . . .
O9 O 0.8270(14) 0.8147(15) 0.5063(8) 0.015(2) Uani 1 1 d . . . . .
H9A H 0.803570 0.926580 0.451728 0.019 Uiso 1 1 calc R U . . .
H9B H 0.853690 0.855777 0.565431 0.019 Uiso 1 1 calc R U . . .
O2 O 0.8195(17) 0.8925(17) -0.3125(8) 0.019(3) Uani 1 1 d . . . . .
O15 O 0.179(2) 0.8673(11) 0.2914(6) 0.0238(13) Uani 1 1 d . . . . .
H15A H 0.301997 0.922279 0.286676 0.036 Uiso 1 1 d R U . . .
H15B H 0.090116 0.955434 0.300003 0.036 Uiso 1 1 d R U . . .
O10 O 0.5122(17) 0.1901(10) 0.6083(6) 0.0240(13) Uani 1 1 d G . . . .
H10A H 0.386531 0.171884 0.599826 0.036 Uiso 1 1 d DG U . . .
H10B H 0.597371 0.170233 0.553916 0.036 Uiso 1 1 d DG U . . .
O16 O 0.1156(17) 0.2967(11) 0.3934(6) 0.0238(13) Uani 1 1 d G . . . .
H16A H 0.058469 0.275655 0.346077 0.036 Uiso 1 1 d DG U . . .
H16B H 0.226929 0.229884 0.389997 0.036 Uiso 1 1 d DG U . . .
C24 C 0.707(2) 0.1114(17) 1.2738(9) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.980(2) 0.8884(17) -0.2754(9) 0.016(3) Uani 1 1 d . . . . .
C9 C 0.6741(18) 0.6165(16) 0.2265(9) 0.012(3) Uani 1 1 d . . . . .
C2 C 0.9494(19) 0.8391(18) -0.1600(10) 0.017(3) Uani 1 1 d . . . . .
C13 C 0.978(3) 0.4096(15) 0.6581(9) 0.0153(17) Uani 1 1 d . . . . .
C12 C 0.647(3) 0.5673(15) 0.3405(8) 0.0167(17) Uani 1 1 d . . . . .
C22 C 0.787(2) 0.1814(18) 1.1588(10) 0.018(3) Uani 1 1 d . . . . .
C14 C 0.904(2) 0.3443(17) 0.7713(9) 0.016(3) Uani 1 1 d . . . . .
C4 C 0.726(2) 0.707(2) 0.0123(11) 0.0182(16) Uani 1 1 d . . . . .
C8 C 0.865(2) 0.697(2) 0.1635(11) 0.0182(16) Uani 1 1 d . . . . .
H8 H 0.976464 0.720591 0.193043 0.022 Uiso 1 1 calc R U . . .
C19 C 1.028(2) 0.3606(19) 0.8344(10) 0.016(3) Uani 1 1 d . . . . .
H19 H 1.169441 0.413078 0.805616 0.019 Uiso 1 1 calc R U . . .
C3 C 0.756(2) 0.7554(19) -0.0955(10) 0.020(3) Uani 1 1 d . . . . .
H3 H 0.644255 0.730954 -0.124596 0.024 Uiso 1 1 calc R U . . .
C21 C 0.997(2) 0.260(2) 1.1168(12) 0.0179(16) Uani 1 1 d . . . . .
H21 H 1.083436 0.272865 1.161736 0.021 Uiso 1 1 calc R U . . .
C23 C 0.663(2) 0.161(2) 1.0958(10) 0.0179(16) Uani 1 1 d . . . . .
H23 H 0.522543 0.107463 1.125181 0.021 Uiso 1 1 calc R U . . .
C6 C 1.089(2) 0.8311(19) -0.0131(12) 0.020(3) Uani 1 1 d . . . . .
H6 H 1.202524 0.857776 0.014744 0.024 Uiso 1 1 calc R U . . .
C18 C 0.951(2) 0.300(2) 0.9439(11) 0.017(3) Uani 1 1 d . . . . .
C17 C 0.738(2) 0.217(2) 0.9869(10) 0.018(2) Uani 1 1 d . . . . .
C20 C 1.077(3) 0.319(2) 1.0128(12) 0.020(3) Uani 1 1 d . . . . .
H20 H 1.218298 0.372721 0.985768 0.024 Uiso 1 1 calc R U . . .
C5 C 0.897(2) 0.7454(19) 0.0544(11) 0.015(3) Uani 1 1 d . . . . .
C7 C 1.116(2) 0.877(2) -0.1185(11) 0.0167(17) Uani 1 1 d . . . . .
H7 H 1.247530 0.934001 -0.162937 0.020 Uiso 1 1 calc R U . . .
C10 C 0.510(2) 0.5815(19) 0.1832(10) 0.0182(16) Uani 1 1 d . . . . .
H10 H 0.377629 0.528247 0.227956 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5313(19) 0.6205(19) 0.0796(10) 0.015(3) Uani 1 1 d . . . . .
H11 H 0.418101 0.590610 0.052634 0.018 Uiso 1 1 calc R U . . .
C15 C 0.691(2) 0.2667(17) 0.8148(10) 0.0153(17) Uani 1 1 d . . . . .
H15 H 0.601823 0.259241 0.770482 0.018 Uiso 1 1 calc R U . . .
C16 C 0.614(2) 0.2030(19) 0.9196(10) 0.0179(16) Uani 1 1 d . . . . .
H16 H 0.473896 0.148022 0.946767 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca2 Ca1 3.607(10) . ?
Ca2 Ca1 3.607(11) 1_655 ?
Ca2 O6 2.332(13) 1_455 ?
Ca2 O12 2.557(14) . ?
Ca2 O13 2.449(13) . ?
Ca2 O5 2.361(12) . ?
Ca2 O11 2.396(10) . ?
Ca2 O14 2.538(12) . ?
Ca2 O9 2.577(12) . ?
Ca2 O10 2.420(10) . ?
Ca2 H10A 2.6974 . ?
Ca2 H10B 2.6962 . ?
Ca1 O6 2.577(14) 1_455 ?
Ca1 O12 2.335(12) 1_455 ?
Ca1 O13 2.360(13) . ?
Ca1 O5 2.459(13) 1_455 ?
Ca1 O14 2.572(12) . ?
Ca1 O9 2.533(12) 1_455 ?
Ca1 O15 2.388(10) . ?
Ca1 O16 2.416(9) . ?
Ca1 C13 2.883(15) 1_455 ?
O6 C13 1.307(19) . ?
O12 C12 1.23(2) . ?
O1 C1 1.255(17) . ?
O7 C24 1.271(17) . ?
O13 C12 1.29(2) . ?
O5 C13 1.221(17) . ?
O11 H11A 0.8861 . ?
O11 H11B 0.8862 . ?
O8 C24 1.270(18) . ?
O14 H14A 0.9900 . ?
O14 H14B 0.9900 . ?
O9 H9A 0.9900 . ?
O9 H9B 0.9900 . ?
O2 C1 1.268(17) . ?
O15 H15A 0.8742 . ?
O15 H15B 0.8740 . ?
O10 H10A 0.8701 . ?
O10 H10B 0.8699 . ?
O16 H16A 0.8699 . ?
O16 H16B 0.8703 . ?
C24 C22 1.501(18) . ?
C1 C2 1.506(19) . ?
C9 C12 1.490(16) . ?
C9 C8 1.371(17) . ?
C9 C10 1.398(17) . ?
C2 C3 1.396(17) . ?
C2 C7 1.403(19) . ?
C13 C14 1.472(16) . ?
C22 C21 1.41(2) . ?
C22 C23 1.354(16) . ?
C14 C19 1.347(18) . ?
C14 C15 1.431(19) . ?
C4 C3 1.404(19) . ?
C4 C5 1.432(16) . ?
C4 C11 1.422(19) . ?
C8 H8 0.9500 . ?
C8 C5 1.420(19) . ?
C19 H19 0.9500 . ?
C19 C18 1.427(19) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.36(2) . ?
C23 H23 0.9500 . ?
C23 C17 1.417(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.41(2) . ?
C6 C7 1.38(2) . ?
C18 C17 1.438(16) . ?
C18 C20 1.43(2) . ?
C17 C16 1.391(18) . ?
C20 H20 0.9500 . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.358(18) . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.370(19) . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca2 Ca1 129.6(2) . 1_655 ?
Ca1 Ca2 H10A 112.2 1_655 . ?
Ca1 Ca2 H10A 78.0 . . ?
Ca1 Ca2 H10B 96.3 . . ?
Ca1 Ca2 H10B 82.7 1_655 . ?
O6 Ca2 Ca1 169.4(3) 1_455 1_655 ?
O6 Ca2 Ca1 45.4(3) 1_455 . ?
O6 Ca2 O12 131.8(4) 1_455 . ?
O6 Ca2 O13 80.5(4) 1_455 . ?
O6 Ca2 O5 137.6(3) 1_455 . ?
O6 Ca2 O11 80.9(4) 1_455 . ?
O6 Ca2 O14 69.6(4) 1_455 . ?
O6 Ca2 O9 144.5(4) 1_455 . ?
O6 Ca2 O10 75.5(4) 1_455 . ?
O6 Ca2 H10A 59.2 1_455 . ?
O6 Ca2 H10B 88.5 1_455 . ?
O12 Ca2 Ca1 40.2(3) . 1_655 ?
O12 Ca2 Ca1 90.1(3) . . ?
O12 Ca2 O9 65.4(4) . . ?
O12 Ca2 H10A 100.6 . . ?
O12 Ca2 H10B 77.5 . . ?
O13 Ca2 Ca1 91.7(3) . 1_655 ?
O13 Ca2 Ca1 40.5(3) . . ?
O13 Ca2 O12 51.6(3) . . ?
O13 Ca2 O14 68.5(4) . . ?
O13 Ca2 O9 104.6(4) . . ?
O13 Ca2 H10A 77.2 . . ?
O13 Ca2 H10B 76.8 . . ?
O5 Ca2 Ca1 160.5(3) . . ?
O5 Ca2 Ca1 42.6(3) . 1_655 ?
O5 Ca2 O12 77.5(4) . . ?
O5 Ca2 O13 122.4(4) . . ?
O5 Ca2 O11 87.6(4) . . ?
O5 Ca2 O14 148.8(4) . . ?
O5 Ca2 O9 69.4(4) . . ?
O5 Ca2 O10 70.8(4) . . ?
O5 Ca2 H10A 89.4 . . ?
O5 Ca2 H10B 66.6 . . ?
O11 Ca2 Ca1 110.9(3) . . ?
O11 Ca2 Ca1 109.2(3) . 1_655 ?
O11 Ca2 O12 143.0(4) . . ?
O11 Ca2 O13 149.1(4) . . ?
O11 Ca2 O14 82.0(4) . . ?
O11 Ca2 O9 77.7(4) . . ?
O11 Ca2 O10 110.8(3) . . ?
O11 Ca2 H10A 113.1 . . ?
O11 Ca2 H10B 127.1 . . ?
O14 Ca2 Ca1 45.5(3) . . ?
O14 Ca2 Ca1 114.4(3) . 1_655 ?
O14 Ca2 O12 93.4(4) . . ?
O14 Ca2 O9 79.6(3) . . ?
O14 Ca2 H10A 121.8 . . ?
O14 Ca2 H10B 141.2 . . ?
O9 Ca2 Ca1 119.1(3) . . ?
O9 Ca2 Ca1 44.6(3) . 1_655 ?
O9 Ca2 H10A 156.3 . . ?
O9 Ca2 H10B 127.0 . . ?
O10 Ca2 Ca1 97.1(3) . 1_655 ?
O10 Ca2 Ca1 96.0(3) . . ?
O10 Ca2 O12 96.1(4) . . ?
O10 Ca2 O13 87.9(3) . . ?
O10 Ca2 O14 140.3(4) . . ?
O10 Ca2 O9 138.9(4) . . ?
O10 Ca2 H10A 18.6 . . ?
O10 Ca2 H10B 18.6 . . ?
H10A Ca2 H10B 29.6 . . ?
Ca2 Ca1 Ca2 129.6(2) . 1_455 ?
O6 Ca1 Ca2 90.1(3) 1_455 1_455 ?
O6 Ca1 Ca2 40.2(3) 1_455 . ?
O6 Ca1 C13 26.9(4) 1_455 1_455 ?
O12 Ca1 Ca2 169.1(3) 1_455 . ?
O12 Ca1 Ca2 44.9(3) 1_455 1_455 ?
O12 Ca1 O6 131.4(4) 1_455 1_455 ?
O12 Ca1 O13 138.3(3) 1_455 . ?
O12 Ca1 O5 79.9(4) 1_455 1_455 ?
O12 Ca1 O14 144.3(4) 1_455 . ?
O12 Ca1 O9 69.3(4) 1_455 1_455 ?
O12 Ca1 O15 81.5(5) 1_455 . ?
O12 Ca1 O16 75.6(4) 1_455 . ?
O12 Ca1 C13 104.8(5) 1_455 1_455 ?
O13 Ca1 Ca2 160.5(3) . 1_455 ?
O13 Ca1 Ca2 42.4(3) . . ?
O13 Ca1 O6 77.3(4) . 1_455 ?
O13 Ca1 O5 122.3(4) . 1_455 ?
O13 Ca1 O14 69.2(4) . . ?
O13 Ca1 O9 148.5(4) . 1_455 ?
O13 Ca1 O15 87.3(4) . . ?
O13 Ca1 O16 71.7(4) . . ?
O13 Ca1 C13 102.0(4) . 1_455 ?
O5 Ca1 Ca2 91.7(3) 1_455 . ?
O5 Ca1 Ca2 40.5(3) 1_455 1_455 ?
O5 Ca1 O6 51.6(3) 1_455 1_455 ?
O5 Ca1 O14 104.8(4) 1_455 . ?
O5 Ca1 O9 68.7(4) 1_455 1_455 ?
O5 Ca1 C13 24.8(4) 1_455 1_455 ?
O14 Ca1 Ca2 119.1(3) . 1_455 ?
O14 Ca1 Ca2 44.7(3) . . ?
O14 Ca1 O6 65.4(4) . 1_455 ?
O14 Ca1 C13 84.4(4) . 1_455 ?
O9 Ca1 Ca2 45.6(3) 1_455 1_455 ?
O9 Ca1 Ca2 114.3(3) 1_455 . ?
O9 Ca1 O6 93.4(4) 1_455 1_455 ?
O9 Ca1 O14 79.5(3) 1_455 . ?
O9 Ca1 C13 77.9(4) 1_455 1_455 ?
O15 Ca1 Ca2 108.9(4) . . ?
O15 Ca1 Ca2 111.3(4) . 1_455 ?
O15 Ca1 O6 142.8(4) . 1_455 ?
O15 Ca1 O5 149.6(4) . 1_455 ?
O15 Ca1 O14 77.5(4) . . ?
O15 Ca1 O9 82.2(4) . 1_455 ?
O15 Ca1 O16 111.8(3) . . ?
O15 Ca1 C13 155.2(3) . 1_455 ?
O16 Ca1 Ca2 97.0(3) . . ?
O16 Ca1 Ca2 95.1(3) . 1_455 ?
O16 Ca1 O6 95.3(4) . 1_455 ?
O16 Ca1 O5 86.6(4) . 1_455 ?
O16 Ca1 O14 139.3(4) . . ?
O16 Ca1 O9 139.7(4) . 1_455 ?
O16 Ca1 C13 93.0(4) . 1_455 ?
C13 Ca1 Ca2 63.6(4) 1_455 1_455 ?
C13 Ca1 Ca2 67.1(4) 1_455 . ?
Ca2 O6 Ca1 94.4(4) 1_655 1_655 ?
C13 O6 Ca2 175.9(9) . 1_655 ?
C13 O6 Ca1 89.7(8) . 1_655 ?
Ca1 O12 Ca2 94.9(5) 1_655 . ?
C12 O12 Ca2 92.3(9) . . ?
C12 O12 Ca1 172.7(10) . 1_655 ?
Ca1 O13 Ca2 97.2(4) . . ?
C12 O13 Ca2 96.0(8) . . ?
C12 O13 Ca1 152.0(9) . . ?
Ca2 O5 Ca1 96.9(4) . 1_655 ?
C13 O5 Ca2 150.0(9) . . ?
C13 O5 Ca1 97.4(9) . 1_655 ?
Ca2 O11 H11A 110.3 . . ?
Ca2 O11 H11B 110.0 . . ?
H11A O11 H11B 103.7 . . ?
Ca2 O14 Ca1 89.8(4) . . ?
Ca2 O14 H14A 113.7 . . ?
Ca2 O14 H14B 113.7 . . ?
Ca1 O14 H14A 113.7 . . ?
Ca1 O14 H14B 113.7 . . ?
H14A O14 H14B 110.9 . . ?
Ca2 O9 H9A 113.7 . . ?
Ca2 O9 H9B 113.7 . . ?
Ca1 O9 Ca2 89.8(4) 1_655 . ?
Ca1 O9 H9A 113.7 1_655 . ?
Ca1 O9 H9B 113.7 1_655 . ?
H9A O9 H9B 110.9 . . ?
Ca1 O15 H15A 109.4 . . ?
Ca1 O15 H15B 109.6 . . ?
H15A O15 H15B 104.3 . . ?
Ca2 O10 H10A 99.0 . . ?
Ca2 O10 H10B 98.9 . . ?
H10A O10 H10B 104.5 . . ?
Ca1 O16 H16A 123.1 . . ?
Ca1 O16 H16B 123.2 . . ?
H16A O16 H16B 104.5 . . ?
O7 C24 C22 118.2(13) . . ?
O8 C24 O7 124.0(11) . . ?
O8 C24 C22 117.7(12) . . ?
O1 C1 O2 123.6(11) . . ?
O1 C1 C2 117.5(13) . . ?
O2 C1 C2 118.9(13) . . ?
C8 C9 C12 118.9(12) . . ?
C8 C9 C10 119.8(12) . . ?
C10 C9 C12 121.3(12) . . ?
C3 C2 C1 120.0(11) . . ?
C3 C2 C7 120.6(13) . . ?
C7 C2 C1 119.4(13) . . ?
O6 C13 Ca1 63.4(7) . 1_655 ?
O6 C13 C14 118.1(13) . . ?
O5 C13 Ca1 57.8(7) . 1_655 ?
O5 C13 O6 120.6(11) . . ?
O5 C13 C14 121.3(15) . . ?
C14 C13 Ca1 170.7(8) . 1_655 ?
O12 C12 O13 119.6(10) . . ?
O12 C12 C9 123.5(15) . . ?
O13 C12 C9 116.7(15) . . ?
C21 C22 C24 119.3(11) . . ?
C23 C22 C24 120.3(12) . . ?
C23 C22 C21 120.3(13) . . ?
C19 C14 C13 122.4(13) . . ?
C19 C14 C15 119.4(12) . . ?
C15 C14 C13 118.2(13) . . ?
C3 C4 C5 118.8(12) . . ?
C3 C4 C11 121.5(12) . . ?
C11 C4 C5 119.7(12) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C5 120.6(12) . . ?
C5 C8 H8 119.7 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.1(12) . . ?
C18 C19 H19 119.5 . . ?
C2 C3 C4 120.5(12) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(13) . . ?
C20 C21 H21 119.6 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C17 121.5(12) . . ?
C17 C23 H23 119.3 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.3(14) . . ?
C19 C18 C17 119.1(11) . . ?
C19 C18 C20 122.4(13) . . ?
C20 C18 C17 118.6(12) . . ?
C23 C17 C18 118.4(11) . . ?
C16 C17 C23 123.2(12) . . ?
C16 C17 C18 118.4(12) . . ?
C21 C20 C18 120.5(14) . . ?
C21 C20 H20 119.7 . . ?
C18 C20 H20 119.7 . . ?
C8 C5 C4 118.3(12) . . ?
C6 C5 C4 119.2(13) . . ?
C6 C5 C8 122.5(13) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.6(14) . . ?
C6 C7 H7 120.2 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(12) . . ?
C11 C10 H10 118.7 . . ?
C4 C11 H11 120.6 . . ?
C10 C11 C4 118.8(12) . . ?
C10 C11 H11 120.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(12) . . ?
C16 C15 H15 119.6 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(12) . . ?
C15 C16 H16 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca2 O12 C12 O13 -6.6(11) . . . . ?
Ca2 O12 C12 C9 168.1(10) . . . . ?
Ca2 O13 C12 O12 6.9(12) . . . . ?
Ca2 O13 C12 C9 -168.1(8) . . . . ?
Ca2 O5 C13 Ca1 -117.8(19) . . . 1_655 ?
Ca2 O5 C13 O6 -126.8(18) . . . . ?
Ca2 O5 C13 C14 51(2) . . . . ?
Ca1 O6 C13 O5 8.6(11) 1_655 . . . ?
Ca1 O6 C13 C14 -169.6(9) 1_655 . . . ?
Ca1 O13 C12 O12 124.5(19) . . . . ?
Ca1 O13 C12 C9 -51(2) . . . . ?
Ca1 O5 C13 O6 -9.0(12) 1_655 . . . ?
Ca1 O5 C13 C14 169.1(9) 1_655 . . . ?
O6 C13 C14 C19 10.5(18) . . . . ?
O6 C13 C14 C15 -171.6(11) . . . . ?
O1 C1 C2 C3 -163.0(12) . . . . ?
O1 C1 C2 C7 16.6(18) . . . . ?
O7 C24 C22 C21 -14.1(18) . . . . ?
O7 C24 C22 C23 162.9(13) . . . . ?
O5 C13 C14 C19 -167.7(12) . . . . ?
O5 C13 C14 C15 10.3(17) . . . . ?
O8 C24 C22 C21 164.1(12) . . . . ?
O8 C24 C22 C23 -19.0(18) . . . . ?
O2 C1 C2 C3 15.2(18) . . . . ?
O2 C1 C2 C7 -165.2(12) . . . . ?
C24 C22 C21 C20 177.7(13) . . . . ?
C24 C22 C23 C17 -177.0(12) . . . . ?
C1 C2 C3 C4 179.3(12) . . . . ?
C1 C2 C7 C6 -179.6(12) . . . . ?
C9 C8 C5 C4 -0.4(19) . . . . ?
C9 C8 C5 C6 178.9(14) . . . . ?
C9 C10 C11 C4 -2(2) . . . . ?
C13 C14 C19 C18 178.4(11) . . . . ?
C13 C14 C15 C16 179.7(11) . . . . ?
C12 C9 C8 C5 179.8(11) . . . . ?
C12 C9 C10 C11 -178.4(12) . . . . ?
C22 C21 C20 C18 0(2) . . . . ?
C22 C23 C17 C18 -1(2) . . . . ?
C22 C23 C17 C16 -178.4(14) . . . . ?
C14 C19 C18 C17 1.3(19) . . . . ?
C14 C19 C18 C20 -178.9(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C8 C9 C12 O12 -7.9(18) . . . . ?
C8 C9 C12 O13 166.9(11) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C19 C14 C15 C16 -2.2(19) . . . . ?
C19 C18 C17 C23 -179.1(12) . . . . ?
C19 C18 C17 C16 -1(2) . . . . ?
C19 C18 C20 C21 179.8(13) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C3 C4 C5 C8 179.6(12) . . . . ?
C3 C4 C5 C6 0.3(19) . . . . ?
C3 C4 C11 C10 -178.3(12) . . . . ?
C21 C22 C23 C17 0(2) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C23 C17 C16 C15 177.3(12) . . . . ?
C18 C17 C16 C15 0(2) . . . . ?
C17 C18 C20 C21 0(2) . . . . ?
C20 C18 C17 C23 1(2) . . . . ?
C20 C18 C17 C16 178.7(14) . . . . ?
C5 C4 C3 C2 0.1(19) . . . . ?
C5 C4 C11 C10 2(2) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C7 C6 C5 C4 -1(2) . . . . ?
C7 C6 C5 C8 -179.9(13) . . . . ?
C10 C9 C12 O12 171.8(13) . . . . ?
C10 C9 C12 O13 -13.3(17) . . . . ?
C10 C9 C8 C5 0(2) . . . . ?
C11 C4 C3 C2 -179.7(13) . . . . ?
C11 C4 C5 C8 -0.6(19) . . . . ?
C11 C4 C5 C6 -180.0(14) . . . . ?
C15 C14 C19 C18 0.5(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.624(4)
2 0.376(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ab170223_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2284521'
loop_
_audit_author_name
_audit_author_address
'Tonmoy Chakraborty'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13.05 H15.05 Ca2 N O12'
_chemical_formula_sum            'C13.05 H15.05 Ca2 N O12'
_chemical_formula_weight         458.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2135(19)
_cell_length_b                   10.112(2)
_cell_length_c                   10.455(2)
_cell_angle_alpha                96.156(8)
_cell_angle_beta                 98.994(7)
_cell_angle_gamma                113.548(7)
_cell_volume                     866.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      25.695
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.6682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             473
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7790
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      166.52
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2757
_reflns_number_total             2971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+1.2637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ca2-H10A \\sim Ca2-H10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11B) = Uanis(C11A)
Uanis(C13A) = Uanis(C13B)
Uanis(C12B) = Uanis(C12A)
4. Others
 Fixed Sof: C11A(0.7) H11C(0.7) C12A(0.75) H12A(0.75) H12B(0.75) H12C(0.75)
 C13A(0.75) H13A(0.75) H13B(0.75) H13C(0.75) C11B(0.35) H11D(0.35) C12B(0.25)
 H12D(0.25) H12E(0.25) H12F(0.25) C13B(0.25) H13D(0.25) H13E(0.25) H13F(0.25)
5.a Free rotating group:
 O10(H10A,H10B)
5.b Rotating group:
 O9(H9A,H9B), O11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C11A(H11C), C11B(H11D)
5.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C12B(H12D,H12E,H12F), C13B(H13D,
 H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca2 Ca 0.76747(5) 0.37946(5) 0.46801(4) 0.00729(18) Uani 1 1 d D . . . .
Ca1 Ca 0.47551(6) 0.04898(5) 0.18017(4) 0.00908(19) Uani 1 1 d . . . . .
O8 O 1.26755(19) 0.38844(18) 0.52847(17) 0.0133(4) Uani 1 1 d . . . . .
O4 O 0.5649(2) 0.30377(17) 0.26257(16) 0.0121(4) Uani 1 1 d . . . . .
O2 O 0.4307(2) 0.83805(18) 0.00329(16) 0.0121(4) Uani 1 1 d . . . . .
O6 O 0.6864(2) 0.12217(17) 0.40870(17) 0.0127(4) Uani 1 1 d . . . . .
O7 O 1.01876(19) 0.36680(17) 0.45855(16) 0.0102(4) Uani 1 1 d . . . . .
O3 O 0.8076(2) 0.4574(2) 0.24199(17) 0.0174(4) Uani 1 1 d . . . . .
O1 O 0.4347(3) 0.7860(2) 0.20299(17) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.7528(2) 0.0679(2) 0.22126(17) 0.0193(4) Uani 1 1 d . . . . .
O9 O 0.5240(2) 0.3006(2) 0.55160(18) 0.0192(4) Uani 1 1 d . . . . .
H9A H 0.547910 0.302459 0.636198 0.029 Uiso 1 1 d R U . . .
H9B H 0.482912 0.364593 0.545461 0.029 Uiso 1 1 d R U . . .
O10 O 0.8575(2) 0.3665(2) 0.69259(19) 0.0273(5) Uani 1 1 d G . . . .
H10A H 0.955899 0.412788 0.739881 0.041 Uiso 1 1 d DG U . . .
H10B H 0.799258 0.327929 0.748209 0.041 Uiso 1 1 d DG U . . .
O11 O 0.3242(3) 0.0072(3) 0.3513(2) 0.0360(6) Uani 1 1 d . . . . .
H11A H 0.227053 -0.066493 0.320310 0.054 Uiso 1 1 d R U . . .
H11B H 0.369649 -0.024574 0.414746 0.054 Uiso 1 1 d R U . . .
O12 O 0.2431(2) 0.0662(2) 0.0794(2) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.4425(3) 0.7571(2) 0.0843(2) 0.0104(5) Uani 1 1 d . . . . .
C10 C 1.1167(3) 0.3115(2) 0.4952(2) 0.0089(5) Uani 1 1 d . . . . .
C5 C 0.6570(3) 0.3973(2) 0.2047(2) 0.0100(5) Uani 1 1 d . . . . .
C8 C 1.0512(3) 0.1506(2) 0.4978(2) 0.0092(5) Uani 1 1 d . . . . .
C7 C 0.9012(3) 0.0488(3) 0.4220(2) 0.0090(5) Uani 1 1 d . . . . .
C4 C 0.5752(3) 0.4457(2) 0.0941(2) 0.0094(5) Uani 1 1 d . . . . .
C2 C 0.4687(3) 0.6224(2) 0.0387(2) 0.0097(5) Uani 1 1 d . . . . .
C3 C 0.5430(3) 0.5661(2) 0.1304(2) 0.0102(5) Uani 1 1 d . . . . .
H3 H 0.572612 0.611223 0.220764 0.012 Uiso 1 1 calc R U . . .
C6 C 0.7754(3) 0.0862(2) 0.3434(2) 0.0104(5) Uani 1 1 d . . . . .
C9 C 1.1464(3) 0.0994(3) 0.5761(2) 0.0095(5) Uani 1 1 d . . . . .
H9 H 1.247420 0.168310 0.629996 0.011 Uiso 1 1 calc R U . . .
N1 N 0.1203(3) 0.2165(3) 0.0409(3) 0.0275(6) Uani 1 1 d . . . . .
C11A C 0.1736(5) 0.1168(4) 0.0060(4) 0.0216(7) Uani 0.7 1 d . . P A -1
H11C H 0.155093 0.081997 -0.085823 0.026 Uiso 0.7 1 calc R U P A -1
C12A C 0.1496(6) 0.2754(5) 0.1836(5) 0.0394(10) Uani 0.75 1 d . . P A -1
H12A H 0.045423 0.251461 0.209226 0.059 Uiso 0.75 1 calc R U P A -1
H12B H 0.212017 0.382316 0.200592 0.059 Uiso 0.75 1 calc R U P A -1
H12C H 0.210659 0.231436 0.234992 0.059 Uiso 0.75 1 calc R U P A -1
C13A C 0.0328(6) 0.2665(5) -0.0505(5) 0.0441(12) Uani 0.75 1 d . . P A -1
H13A H 0.018871 0.215932 -0.140009 0.066 Uiso 0.75 1 calc R U P A -1
H13B H 0.092936 0.372557 -0.044124 0.066 Uiso 0.75 1 calc R U P A -1
H13C H -0.073847 0.245452 -0.030689 0.066 Uiso 0.75 1 calc R U P A -1
C11B C 0.1883(9) 0.1639(9) 0.1131(8) 0.0216(7) Uani 0.35 1 d . . P A -2
H11D H 0.204353 0.196696 0.204945 0.026 Uiso 0.35 1 calc R U P A -2
C12B C 0.0325(18) 0.3093(15) 0.0746(14) 0.0394(10) Uani 0.25 1 d . . P A -2
H12D H -0.084871 0.250037 0.046088 0.059 Uiso 0.25 1 calc R U P A -2
H12E H 0.064677 0.393303 0.029489 0.059 Uiso 0.25 1 calc R U P A -2
H12F H 0.060716 0.344746 0.170106 0.059 Uiso 0.25 1 calc R U P A -2
C13B C 0.0808(18) 0.1720(16) -0.1134(16) 0.0441(12) Uani 0.25 1 d . . P A -2
H13D H 0.104101 0.260231 -0.152442 0.066 Uiso 0.25 1 calc R U P A -2
H13E H -0.034160 0.104666 -0.144824 0.066 Uiso 0.25 1 calc R U P A -2
H13F H 0.147762 0.123487 -0.139210 0.066 Uiso 0.25 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca2 Ca2 3.8933(12) 2_766 ?
Ca2 Ca1 3.9484(10) . ?
Ca2 O8 2.4907(17) 2_766 ?
Ca2 O4 2.4365(17) . ?
Ca2 O6 2.3807(17) . ?
Ca2 O7 2.3859(17) . ?
Ca2 O7 2.4736(17) 2_766 ?
Ca2 O3 2.6041(19) . ?
Ca2 O9 2.4011(18) . ?
Ca2 O10 2.4004(19) . ?
Ca2 C10 2.829(2) 2_766 ?
Ca1 Ca1 3.9328(12) 2_655 ?
Ca1 O4 2.3803(17) . ?
Ca1 O2 2.4353(17) 2_665 ?
Ca1 O2 2.5201(17) 1_545 ?
Ca1 O6 2.6557(18) . ?
Ca1 O1 2.5753(18) 1_545 ?
Ca1 O5 2.4488(19) . ?
Ca1 O11 2.407(2) . ?
Ca1 O12 2.314(2) . ?
Ca1 C1 2.892(2) 1_545 ?
O8 C10 1.259(3) . ?
O4 C5 1.274(3) . ?
O2 C1 1.261(3) . ?
O6 C6 1.277(3) . ?
O7 C10 1.271(3) . ?
O3 C5 1.247(3) . ?
O1 C1 1.264(3) . ?
O5 C6 1.243(3) . ?
O9 H9A 0.8737 . ?
O9 H9B 0.8736 . ?
O10 H10A 0.8700 . ?
O10 H10B 0.8700 . ?
O11 H11A 0.8863 . ?
O11 H11B 0.8866 . ?
O12 C11A 1.206(4) . ?
O12 C11B 1.318(8) . ?
C1 C2 1.516(3) . ?
C10 C8 1.497(3) . ?
C5 C4 1.513(3) . ?
C8 C7 1.394(3) . ?
C8 C9 1.392(3) . ?
C7 C6 1.510(3) . ?
C7 C9 1.387(3) 2_756 ?
C4 C2 1.401(3) 2_665 ?
C4 C3 1.393(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
N1 C11A 1.328(5) . ?
N1 C12A 1.486(5) . ?
N1 C13A 1.417(5) . ?
N1 C11B 1.204(8) . ?
N1 C12B 1.511(13) . ?
N1 C13B 1.571(17) . ?
C11A H11C 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C11B H11D 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca2 Ca2 Ca1 130.69(2) 2_766 . ?
O8 Ca2 Ca2 87.10(4) 2_766 2_766 ?
O8 Ca2 Ca1 116.32(4) 2_766 . ?
O8 Ca2 O3 73.26(6) 2_766 . ?
O8 Ca2 C10 26.40(6) 2_766 2_766 ?
O4 Ca2 Ca2 128.64(5) . 2_766 ?
O4 Ca2 Ca1 34.48(4) . . ?
O4 Ca2 O8 82.19(6) . 2_766 ?
O4 Ca2 O7 122.46(6) . 2_766 ?
O4 Ca2 O3 52.02(6) . . ?
O4 Ca2 C10 101.14(6) . 2_766 ?
O6 Ca2 Ca2 115.11(4) . 2_766 ?
O6 Ca2 Ca1 40.92(4) . . ?
O6 Ca2 O8 155.22(6) . 2_766 ?
O6 Ca2 O4 75.36(6) . . ?
O6 Ca2 O7 150.87(6) . 2_766 ?
O6 Ca2 O7 77.69(6) . . ?
O6 Ca2 O3 100.11(6) . . ?
O6 Ca2 O9 82.83(6) . . ?
O6 Ca2 O10 89.11(7) . . ?
O6 Ca2 C10 171.53(6) . 2_766 ?
O7 Ca2 Ca2 37.54(4) . 2_766 ?
O7 Ca2 Ca2 35.99(4) 2_766 2_766 ?
O7 Ca2 Ca1 149.83(4) 2_766 . ?
O7 Ca2 Ca1 99.64(4) . . ?
O7 Ca2 O8 52.83(5) 2_766 2_766 ?
O7 Ca2 O8 122.94(6) . 2_766 ?
O7 Ca2 O4 117.55(6) . . ?
O7 Ca2 O7 73.53(6) . 2_766 ?
O7 Ca2 O3 79.22(6) 2_766 . ?
O7 Ca2 O3 79.65(6) . . ?
O7 Ca2 O9 148.85(6) . . ?
O7 Ca2 O10 79.32(6) . . ?
O7 Ca2 C10 26.67(6) 2_766 2_766 ?
O7 Ca2 C10 97.57(6) . 2_766 ?
O3 Ca2 Ca2 76.76(4) . 2_766 ?
O3 Ca2 Ca1 70.62(4) . . ?
O3 Ca2 C10 71.96(6) . 2_766 ?
O9 Ca2 Ca2 148.19(5) . 2_766 ?
O9 Ca2 Ca1 80.37(5) . . ?
O9 Ca2 O8 83.04(6) . 2_766 ?
O9 Ca2 O4 79.86(6) . . ?
O9 Ca2 O7 120.80(6) . 2_766 ?
O9 Ca2 O3 128.06(6) . . ?
O9 Ca2 C10 104.31(7) . 2_766 ?
O10 Ca2 Ca2 77.91(5) . 2_766 ?
O10 Ca2 Ca1 127.09(6) . . ?
O10 Ca2 O8 107.12(7) . 2_766 ?
O10 Ca2 O4 152.96(6) . . ?
O10 Ca2 O7 81.33(6) . 2_766 ?
O10 Ca2 O3 154.62(6) . . ?
O10 Ca2 O9 76.29(7) . . ?
O10 Ca2 C10 96.96(7) . 2_766 ?
C10 Ca2 Ca2 60.85(5) 2_766 2_766 ?
C10 Ca2 Ca1 134.86(5) 2_766 . ?
Ca1 Ca1 Ca2 129.75(2) 2_655 . ?
O4 Ca1 Ca2 35.41(4) . . ?
O4 Ca1 Ca1 115.35(4) . 2_655 ?
O4 Ca1 O2 152.08(6) . 1_545 ?
O4 Ca1 O2 77.12(6) . 2_665 ?
O4 Ca1 O6 71.33(5) . . ?
O4 Ca1 O1 153.65(6) . 1_545 ?
O4 Ca1 O5 92.58(6) . . ?
O4 Ca1 O11 86.18(8) . . ?
O4 Ca1 C1 167.33(7) . 1_545 ?
O2 Ca1 Ca2 97.73(4) 2_665 . ?
O2 Ca1 Ca2 150.23(4) 1_545 . ?
O2 Ca1 Ca1 38.23(4) 2_665 2_655 ?
O2 Ca1 Ca1 36.73(4) 1_545 2_655 ?
O2 Ca1 O2 74.96(6) 2_665 1_545 ?
O2 Ca1 O6 122.67(5) 1_545 . ?
O2 Ca1 O6 118.45(6) 2_665 . ?
O2 Ca1 O1 123.39(6) 2_665 1_545 ?
O2 Ca1 O1 51.28(6) 1_545 1_545 ?
O2 Ca1 O5 79.71(6) 2_665 . ?
O2 Ca1 C1 25.80(6) 1_545 1_545 ?
O2 Ca1 C1 98.11(6) 2_665 1_545 ?
O6 Ca1 Ca2 35.96(4) . . ?
O6 Ca1 Ca1 129.86(4) . 2_655 ?
O6 Ca1 C1 101.53(6) . 1_545 ?
O1 Ca1 Ca2 119.26(5) 1_545 . ?
O1 Ca1 Ca1 86.56(4) 1_545 2_655 ?
O1 Ca1 O6 83.48(6) 1_545 . ?
O1 Ca1 C1 25.91(6) 1_545 1_545 ?
O5 Ca1 Ca2 68.20(5) . . ?
O5 Ca1 Ca1 78.51(5) . 2_655 ?
O5 Ca1 O2 82.05(6) . 1_545 ?
O5 Ca1 O6 51.36(6) . . ?
O5 Ca1 O1 76.97(6) . 1_545 ?
O5 Ca1 C1 74.94(7) . 1_545 ?
O11 Ca1 Ca2 78.25(7) . . ?
O11 Ca1 Ca1 151.94(7) . 2_655 ?
O11 Ca1 O2 120.20(8) . 1_545 ?
O11 Ca1 O2 154.76(7) . 2_665 ?
O11 Ca1 O6 72.38(7) . . ?
O11 Ca1 O1 78.77(7) . 1_545 ?
O11 Ca1 O5 120.32(7) . . ?
O11 Ca1 C1 101.86(8) . 1_545 ?
O12 Ca1 Ca2 115.31(6) . . ?
O12 Ca1 Ca1 85.43(6) . 2_655 ?
O12 Ca1 O4 83.51(7) . . ?
O12 Ca1 O2 92.23(7) . 1_545 ?
O12 Ca1 O2 80.27(7) . 2_665 ?
O12 Ca1 O6 142.76(7) . . ?
O12 Ca1 O1 114.20(7) . 1_545 ?
O12 Ca1 O5 159.97(8) . . ?
O12 Ca1 O11 79.13(8) . . ?
O12 Ca1 C1 107.47(7) . 1_545 ?
C1 Ca1 Ca2 136.23(5) 1_545 . ?
C1 Ca1 Ca1 60.69(5) 1_545 2_655 ?
C10 O8 Ca2 91.96(13) . 2_766 ?
Ca1 O4 Ca2 110.11(6) . . ?
C5 O4 Ca2 94.29(13) . . ?
C5 O4 Ca1 119.06(14) . . ?
Ca1 O2 Ca1 105.04(6) 2_665 1_565 ?
C1 O2 Ca1 93.80(14) . 1_565 ?
C1 O2 Ca1 147.37(16) . 2_665 ?
Ca2 O6 Ca1 103.11(6) . . ?
C6 O6 Ca2 115.03(14) . . ?
C6 O6 Ca1 86.31(13) . . ?
Ca2 O7 Ca2 106.47(6) . 2_766 ?
C10 O7 Ca2 147.65(15) . . ?
C10 O7 Ca2 92.45(14) . 2_766 ?
C5 O3 Ca2 87.24(14) . . ?
C1 O1 Ca1 91.17(13) . 1_565 ?
C6 O5 Ca1 96.66(15) . . ?
Ca2 O9 H9A 109.6 . . ?
Ca2 O9 H9B 109.5 . . ?
H9A O9 H9B 104.3 . . ?
Ca2 O10 H10A 126.3 . . ?
Ca2 O10 H10B 128.5 . . ?
H10A O10 H10B 104.5 . . ?
Ca1 O11 H11A 109.9 . . ?
Ca1 O11 H11B 110.6 . . ?
H11A O11 H11B 103.6 . . ?
C11A O12 Ca1 151.9(2) . . ?
C11B O12 Ca1 128.6(4) . . ?
O2 C1 Ca1 60.40(12) . 1_565 ?
O2 C1 O1 121.7(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 Ca1 62.92(12) . 1_565 ?
O1 C1 C2 119.1(2) . . ?
C2 C1 Ca1 166.34(16) . 1_565 ?
O8 C10 Ca2 61.63(12) . 2_766 ?
O8 C10 O7 121.6(2) . . ?
O8 C10 C8 119.2(2) . . ?
O7 C10 Ca2 60.87(12) . 2_766 ?
O7 C10 C8 119.2(2) . . ?
C8 C10 Ca2 170.78(15) . 2_766 ?
O4 C5 C4 116.9(2) . . ?
O3 C5 O4 123.1(2) . . ?
O3 C5 C4 119.7(2) . . ?
C7 C8 C10 123.0(2) . . ?
C9 C8 C10 118.6(2) . . ?
C9 C8 C7 118.3(2) . . ?
C8 C7 C6 125.3(2) . . ?
C9 C7 C8 119.5(2) 2_756 . ?
C9 C7 C6 115.1(2) 2_756 . ?
C2 C4 C5 124.3(2) 2_665 . ?
C3 C4 C5 116.1(2) . . ?
C3 C4 C2 119.5(2) . 2_665 ?
C4 C2 C1 122.2(2) 2_665 . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C4 118.3(2) . 2_665 ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
O6 C6 C7 115.9(2) . . ?
O5 C6 O6 123.5(2) . . ?
O5 C6 C7 120.2(2) . . ?
C8 C9 H9 118.9 . . ?
C7 C9 C8 122.2(2) 2_756 . ?
C7 C9 H9 118.9 2_756 . ?
C11A N1 C12A 118.3(3) . . ?
C11A N1 C13A 123.4(4) . . ?
C13A N1 C12A 118.3(3) . . ?
C11B N1 C12B 128.9(7) . . ?
C11B N1 C13B 122.8(7) . . ?
C12B N1 C13B 107.4(8) . . ?
O12 C11A N1 126.4(4) . . ?
O12 C11A H11C 116.8 . . ?
N1 C11A H11C 116.8 . . ?
N1 C12A H12A 109.5 . . ?
N1 C12A H12B 109.5 . . ?
N1 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1 C13A H13A 109.5 . . ?
N1 C13A H13B 109.5 . . ?
N1 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O12 C11B H11D 116.2 . . ?
N1 C11B O12 127.5(7) . . ?
N1 C11B H11D 116.2 . . ?
N1 C12B H12D 109.5 . . ?
N1 C12B H12E 109.5 . . ?
N1 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13B H13D 109.5 . . ?
N1 C13B H13E 109.5 . . ?
N1 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca2 O8 C10 O7 10.9(2) 2_766 . . . ?
Ca2 O8 C10 C8 -169.52(18) 2_766 . . . ?
Ca2 O4 C5 O3 19.8(2) . . . . ?
Ca2 O4 C5 C4 -154.30(17) . . . . ?
Ca2 O6 C6 O5 -88.1(2) . . . . ?
Ca2 O6 C6 C7 98.82(19) . . . . ?
Ca2 O7 C10 Ca2 -126.7(3) . . . 2_766 ?
Ca2 O7 C10 O8 -11.0(2) 2_766 . . . ?
Ca2 O7 C10 O8 -137.7(2) . . . . ?
Ca2 O7 C10 C8 42.7(4) . . . . ?
Ca2 O7 C10 C8 169.44(18) 2_766 . . . ?
Ca2 O3 C5 O4 -18.5(2) . . . . ?
Ca2 O3 C5 C4 155.50(19) . . . . ?
Ca1 O4 C5 O3 -96.0(2) . . . . ?
Ca1 O4 C5 C4 89.8(2) . . . . ?
Ca1 O2 C1 Ca1 125.9(3) 2_665 . . 1_565 ?
Ca1 O2 C1 O1 15.0(2) 1_565 . . . ?
Ca1 O2 C1 O1 140.8(2) 2_665 . . . ?
Ca1 O2 C1 C2 -164.31(18) 1_565 . . . ?
Ca1 O2 C1 C2 -38.4(4) 2_665 . . . ?
Ca1 O6 C6 O5 14.6(2) . . . . ?
Ca1 O6 C6 C7 -158.42(18) . . . . ?
Ca1 O1 C1 O2 -14.6(2) 1_565 . . . ?
Ca1 O1 C1 C2 164.67(19) 1_565 . . . ?
Ca1 O5 C6 O6 -16.0(2) . . . . ?
Ca1 O5 C6 C7 156.79(18) . . . . ?
Ca1 O12 C11A N1 -103.8(6) . . . . ?
Ca1 O12 C11B N1 143.5(6) . . . . ?
Ca1 C1 C2 C4 -107.6(7) 1_565 . . 2_665 ?
Ca1 C1 C2 C3 70.5(7) 1_565 . . . ?
O8 C10 C8 C7 -156.5(2) . . . . ?
O8 C10 C8 C9 21.3(3) . . . . ?
O4 C5 C4 C2 -90.8(3) . . . 2_665 ?
O4 C5 C4 C3 89.1(3) . . . . ?
O2 C1 C2 C4 -23.0(3) . . . 2_665 ?
O2 C1 C2 C3 155.1(2) . . . . ?
O7 C10 C8 C7 23.0(3) . . . . ?
O7 C10 C8 C9 -159.1(2) . . . . ?
O3 C5 C4 C2 94.9(3) . . . 2_665 ?
O3 C5 C4 C3 -85.3(3) . . . . ?
O1 C1 C2 C4 157.7(2) . . . 2_665 ?
O1 C1 C2 C3 -24.2(3) . . . . ?
C1 C2 C3 C4 -177.9(2) . . . . ?
C10 C8 C7 C6 -9.1(4) . . . . ?
C10 C8 C7 C9 176.1(2) . . . 2_756 ?
C10 C8 C9 C7 -176.1(2) . . . 2_756 ?
C5 C4 C3 C2 179.8(2) . . . . ?
C8 C7 C6 O6 -80.6(3) . . . . ?
C8 C7 C6 O5 106.2(3) . . . . ?
C7 C8 C9 C7 1.8(4) . . . 2_756 ?
C4 C2 C3 C4 0.4(4) 2_665 . . . ?
C2 C4 C3 C2 -0.4(4) 2_665 . . . ?
C9 C8 C7 C6 173.0(2) . . . . ?
C9 C8 C7 C9 -1.8(4) . . . 2_756 ?
C9 C7 C6 O6 94.5(2) 2_756 . . . ?
C9 C7 C6 O5 -78.8(3) 2_756 . . . ?
C12A N1 C11A O12 1.0(6) . . . . ?
C13A N1 C11A O12 -177.0(4) . . . . ?
C12B N1 C11B O12 169.1(8) . . . . ?
C13B N1 C11B O12 1.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
